Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom0.043 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.043 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density5.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe + Si |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
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SubclassificationSEBR†
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Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 236.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 236.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 111.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 109.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 190.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 239.8 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 141.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 298.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 261.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 186.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 236.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 329.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 199.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 37.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 136.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 236.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 245.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 236.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 269.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 354.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 190.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 124.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 174.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 136.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 330.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 236.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 299.8 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 109.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 244.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 310.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 269.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 89.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 329.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 141.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 261.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 47.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 136.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 199.0 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 293.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 245.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 236.3 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 329.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 199.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 261.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 186.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 161.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 261.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrTiTe4 (mp-8677) | 0.2895 | 0.012 | 3 |
TiNbS4 (mp-34289) | 0.1422 | 0.019 | 3 |
ZrTiSe4 (mp-570062) | 0.1953 | 0.022 | 3 |
Li2UBr6 (mp-531472) | 0.2796 | 0.000 | 3 |
Li2UI6 (mp-570813) | 0.1714 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.7295 | 0.068 | 4 |
SrLa6OsI12 (mp-567419) | 0.6895 | 0.000 | 4 |
Ta2CrNO5 (mp-849666) | 0.7469 | 0.077 | 4 |
NaLa6OsI12 (mp-569905) | 0.5722 | 0.000 | 4 |
Tl2O (mp-27484) | 0.1347 | 0.000 | 2 |
TiCl2 (mp-28116) | 0.0890 | 0.080 | 2 |
TiS2 (mp-2156) | 0.1050 | 0.000 | 2 |
HfSe2 (mp-985831) | 0.0943 | 0.000 | 2 |
TiSe2 (mp-2194) | 0.0494 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Te |
Final Energy/Atom-3.8603 eV |
Corrected Energy-11.5810 eV
-11.5810 eV = -11.5810 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)